2-METHYL-5-(METHYLTHIO)FURAN
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2-METHYL-5-THIOMETHYLFURAN |
| Chemical Names: | 2-METHYL-5-(METHYLTHIO)FURAN |
| CAS number: | 13678-59-6 |
| COE number: | 11550 |
| JECFA number: | 1062 |
| FEMA number: | 3366 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2002 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 913-JECFA 59/81 |
| Tox Monograph: | FAS 50-JECFA 59/299 |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/66 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61657 |
| IUPAC Name | 2-methyl-5-methylsulfanylfuran |
| InChI | InChI=1S/C6H8OS/c1-5-3-4-6(7-5)8-2/h3-4H,1-2H3 |
| InChI Key | RESBOJMQOGJOMW-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C(O1)SC |
| Molecular Formula | C6H8OS |
| Wikipedia | 2-methyl 5-(methyl thio) furan |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 128.189 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 74.9 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g I A B A A A A A A A A A A A A A A A A A A S A A A A A A A A A A A A A A A A A B g A A A G g Q A A A A A C A S A 0 A C y B Y A A B E i I A K B S A A A C C A A k K B A I i B k G C M g M J j K k N R q C G S C k w B E I q Y a I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 38.4 |
| Monoisotopic Mass | 128.03 |
| Exact Mass | 128.03 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9854 |
| Human Intestinal Absorption | HIA+ | 0.9850 |
| Caco-2 Permeability | Caco2+ | 0.6386 |
| P-glycoprotein Substrate | Non-substrate | 0.8109 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8853 |
| Non-inhibitor | 0.8393 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8349 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4516 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7689 |
| CYP450 2D6 Substrate | Non-substrate | 0.8522 |
| CYP450 3A4 Substrate | Non-substrate | 0.7379 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5486 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5870 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8327 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6053 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9574 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6835 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9573 |
| Non-inhibitor | 0.9390 | |
| AMES Toxicity | Non AMES toxic | 0.8896 |
| Carcinogens | Non-carcinogens | 0.7050 |
| Fish Toxicity | Low FHMT | 0.6481 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7579 |
| Honey Bee Toxicity | High HBT | 0.8209 |
| Biodegradation | Not ready biodegradable | 0.7519 |
| Acute Oral Toxicity | III | 0.5311 |
| Carcinogenicity (Three-class) | Danger | 0.4076 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5409 | LogS |
| Caco-2 Permeability | 1.6361 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3463 | LD50, mol/kg |
| Fish Toxicity | 2.2094 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1211 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aryl thioethers |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl thioether - Alkylarylthioether - Heteroaromatic compound - Furan - Oxacycle - Organoheterocyclic compound - Sulfenyl compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. |
From ClassyFire